data_15352 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of protein Q6N9A4_RHOPA:Northeast Structural Genomics Consortium Target RpT8 ; _BMRB_accession_number 15352 _BMRB_flat_file_name bmr15352.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-06-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 SINGARAPU 'KIRAN KUMAR' . . 2 WU YIBING . . 3 YEE ADELINDA . . 4 ELETSKY ALEX . . 5 SUKUMARAN DINESH . . 6 GARCIA MAITE . . 7 XIAO RONG . . 8 BANSAL SONAL . . 9 BARAN MICHAEL . . 10 GAETANO MONTELIONE T. . 11 JAMES PRESTEGARD H. . 12 ARROWSMITH CHERYL . . 13 SZYPERSKI THOMAS . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 478 "13C chemical shifts" 357 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2007-08-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15354 'protein Q60C73_METCA' stop_ save_ ############################# # Citation for this entry # ############################# save_NMR_Structure_of_protein_Q6N9A4_RHOPA _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of protein Q6N9A4_RHOPA' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 SINGARAPU 'KIRAN KUMAR' . . 2 WU YIBING . . 3 YEE ADELINDA . . 4 ELETSKY ALEX . . 5 SUKUMARAN DINESH . . 6 GARCIA MAITE . . 7 XIAO RONG . . 8 BANSAL SONAL . . 9 BARAN MICHAEL . . 10 GAETANO MONTELIONE . . 11 JAMES PRESTEGARD . . 12 ARROWSMITH CHERYL . . 13 SZYPERSKI THOMAS . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword homodimer 'NMR spectroscopy' 'protein structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rpt8 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label chain1 $entity chain2 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'rpt8 dimer' _Molecular_mass 20891.723 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 192 _Mol_residue_sequence ; MGSSHHHHHHSSGRENLYFQ GMTDTAAEDVRKIATALLKT AIEIVSEEDGGAHNQCKLCG ASVPWLQTGDEIKHADDCPV VIAKQILSSRPKLHAVMGSS HHHHHHSSGRENLYFQGMTD TAAEDVRKIATALLKTAIEI VSEEDGGAHNQCKLCGASVP WLQTGDEIKHADDCPVVIAK QILSSRPKLHAV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ARG 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 MET 23 THR 24 ASP 25 THR 26 ALA 27 ALA 28 GLU 29 ASP 30 VAL 31 ARG 32 LYS 33 ILE 34 ALA 35 THR 36 ALA 37 LEU 38 LEU 39 LYS 40 THR 41 ALA 42 ILE 43 GLU 44 ILE 45 VAL 46 SER 47 GLU 48 GLU 49 ASP 50 GLY 51 GLY 52 ALA 53 HIS 54 ASN 55 GLN 56 CYS 57 LYS 58 LEU 59 CYS 60 GLY 61 ALA 62 SER 63 VAL 64 PRO 65 TRP 66 LEU 67 GLN 68 THR 69 GLY 70 ASP 71 GLU 72 ILE 73 LYS 74 HIS 75 ALA 76 ASP 77 ASP 78 CYS 79 PRO 80 VAL 81 VAL 82 ILE 83 ALA 84 LYS 85 GLN 86 ILE 87 LEU 88 SER 89 SER 90 ARG 91 PRO 92 LYS 93 LEU 94 HIS 95 ALA 96 VAL 97 MET 98 GLY 99 SER 100 SER 101 HIS 102 HIS 103 HIS 104 HIS 105 HIS 106 HIS 107 SER 108 SER 109 GLY 110 ARG 111 GLU 112 ASN 113 LEU 114 TYR 115 PHE 116 GLN 117 GLY 118 MET 119 THR 120 ASP 121 THR 122 ALA 123 ALA 124 GLU 125 ASP 126 VAL 127 ARG 128 LYS 129 ILE 130 ALA 131 THR 132 ALA 133 LEU 134 LEU 135 LYS 136 THR 137 ALA 138 ILE 139 GLU 140 ILE 141 VAL 142 SER 143 GLU 144 GLU 145 ASP 146 GLY 147 GLY 148 ALA 149 HIS 150 ASN 151 GLN 152 CYS 153 LYS 154 LEU 155 CYS 156 GLY 157 ALA 158 SER 159 VAL 160 PRO 161 TRP 162 LEU 163 GLN 164 THR 165 GLY 166 ASP 167 GLU 168 ILE 169 LYS 170 HIS 171 ALA 172 ASP 173 ASP 174 CYS 175 PRO 176 VAL 177 VAL 178 ILE 179 ALA 180 LYS 181 GLN 182 ILE 183 LEU 184 SER 185 SER 186 ARG 187 PRO 188 LYS 189 LEU 190 HIS 191 ALA 192 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JS3 "Nmr Structure Of Protein Q6n9a4_rhopa. Northeast Structural Genomics Consortium Target Rpt8" 50.00 96 100.00 100.00 9.14e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Rhodopseudomonas palustris' 1076 Bacteria . Rhodopseudomonas palustris stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . E. "coli - cell free" . pet21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-50% 13C; U-50% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_simNOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simNOESY' _Sample_label $sample_1 save_ save_3D_filtered_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered NOESY' _Sample_label $sample_1 save_ save_3D_HCCH_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AutoAssign stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D simNOESY' '3D HCCH COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name chain1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 12 12 SER C C 180.000 0.000 1 2 13 13 GLY H H 8.340 0.000 1 3 13 13 GLY HA2 H 3.930 0.000 2 4 13 13 GLY HA3 H 3.950 0.000 2 5 13 13 GLY C C 174.293 0.000 1 6 13 13 GLY CA C 45.390 0.000 1 7 13 13 GLY N N 109.910 0.000 1 8 14 14 ARG H H 8.169 0.000 1 9 14 14 ARG HA H 4.308 0.000 1 10 14 14 ARG HB2 H 1.721 0.000 2 11 14 14 ARG HB3 H 1.850 0.000 2 12 14 14 ARG HD2 H 3.130 0.000 2 13 14 14 ARG HD3 H 3.151 0.000 2 14 14 14 ARG HG2 H 1.563 0.000 2 15 14 14 ARG HG3 H 1.598 0.000 2 16 14 14 ARG C C 176.334 0.000 1 17 14 14 ARG CA C 56.009 0.000 1 18 14 14 ARG CB C 30.820 0.000 1 19 14 14 ARG CD C 43.100 0.000 1 20 14 14 ARG CG C 27.310 0.000 1 21 14 14 ARG N N 120.254 0.000 1 22 15 15 GLU H H 8.618 0.000 1 23 15 15 GLU HA H 4.215 0.000 1 24 15 15 GLU HB2 H 1.938 0.000 2 25 15 15 GLU HB3 H 2.017 0.000 2 26 15 15 GLU HG2 H 2.257 0.000 2 27 15 15 GLU HG3 H 2.255 0.000 2 28 15 15 GLU C C 176.140 0.000 1 29 15 15 GLU CA C 57.051 0.000 1 30 15 15 GLU CB C 30.032 0.000 1 31 15 15 GLU CG C 36.010 0.000 1 32 15 15 GLU N N 121.026 0.000 1 33 16 16 ASN H H 8.415 0.000 1 34 16 16 ASN HA H 4.665 0.000 1 35 16 16 ASN HB2 H 2.714 0.004 2 36 16 16 ASN HB3 H 2.792 0.005 2 37 16 16 ASN HD21 H 7.578 0.000 2 38 16 16 ASN HD22 H 6.891 0.000 2 39 16 16 ASN C C 175.216 0.000 1 40 16 16 ASN CA C 53.212 0.000 1 41 16 16 ASN CB C 38.846 0.000 1 42 16 16 ASN N N 119.204 0.000 1 43 16 16 ASN ND2 N 112.592 0.000 1 44 17 17 LEU H H 8.133 0.000 1 45 17 17 LEU HA H 4.222 0.000 1 46 17 17 LEU HB2 H 1.512 0.000 2 47 17 17 LEU HB3 H 1.387 0.000 2 48 17 17 LEU HD1 H 0.822 0.000 2 49 17 17 LEU HD2 H 0.768 0.000 2 50 17 17 LEU HG H 1.460 0.000 1 51 17 17 LEU C C 177.387 0.000 1 52 17 17 LEU CA C 55.686 0.000 1 53 17 17 LEU CB C 41.967 0.000 1 54 17 17 LEU CD1 C 24.889 0.000 1 55 17 17 LEU CD2 C 23.296 0.000 1 56 17 17 LEU CG C 26.743 0.000 1 57 17 17 LEU N N 122.265 0.000 1 58 18 18 TYR H H 8.028 0.004 1 59 18 18 TYR HA H 4.264 0.000 1 60 18 18 TYR HB2 H 2.593 0.000 2 61 18 18 TYR HB3 H 2.571 0.000 2 62 18 18 TYR HD1 H 6.812 0.007 1 63 18 18 TYR HD2 H 6.812 0.007 1 64 18 18 TYR HE1 H 6.708 0.003 1 65 18 18 TYR HE2 H 6.708 0.003 1 66 18 18 TYR C C 175.848 0.000 1 67 18 18 TYR CA C 59.441 0.000 1 68 18 18 TYR CB C 38.655 0.000 1 69 18 18 TYR CD1 C 132.697 0.000 1 70 18 18 TYR CE1 C 118.039 0.000 1 71 18 18 TYR N N 119.100 0.000 1 72 19 19 PHE H H 7.943 0.004 1 73 19 19 PHE HA H 4.676 0.000 1 74 19 19 PHE HB2 H 3.290 0.000 2 75 19 19 PHE HB3 H 2.929 0.000 2 76 19 19 PHE HD1 H 7.325 0.002 1 77 19 19 PHE HD2 H 7.325 0.002 1 78 19 19 PHE HE1 H 7.323 0.006 1 79 19 19 PHE HE2 H 7.323 0.006 1 80 19 19 PHE HZ H 7.155 0.002 1 81 19 19 PHE C C 176.042 0.000 1 82 19 19 PHE CA C 57.430 0.000 1 83 19 19 PHE CB C 39.177 0.000 1 84 19 19 PHE CD1 C 131.969 0.000 1 85 19 19 PHE CE1 C 131.141 0.000 1 86 19 19 PHE CZ C 129.448 0.000 1 87 19 19 PHE N N 116.854 0.000 1 88 20 20 GLN H H 7.979 0.000 1 89 20 20 GLN HA H 4.160 0.000 1 90 20 20 GLN HB2 H 2.088 0.000 2 91 20 20 GLN HB3 H 2.028 0.000 2 92 20 20 GLN HE21 H 7.517 0.000 2 93 20 20 GLN HE22 H 6.876 0.000 2 94 20 20 GLN HG2 H 2.346 0.003 2 95 20 20 GLN HG3 H 2.346 0.000 2 96 20 20 GLN C C 176.285 0.000 1 97 20 20 GLN CA C 57.042 0.000 1 98 20 20 GLN CB C 28.813 0.000 1 99 20 20 GLN CG C 33.720 0.000 1 100 20 20 GLN N N 121.346 0.000 1 101 20 20 GLN NE2 N 112.077 0.000 1 102 21 21 GLY H H 8.455 0.000 1 103 21 21 GLY HA2 H 3.883 0.000 2 104 21 21 GLY HA3 H 4.028 0.000 2 105 21 21 GLY C C 173.921 0.000 1 106 21 21 GLY CA C 45.414 0.000 1 107 21 21 GLY N N 110.159 0.000 1 108 22 22 MET H H 7.834 0.000 1 109 22 22 MET HA H 4.638 0.004 1 110 22 22 MET HB2 H 2.149 0.000 2 111 22 22 MET HB3 H 2.099 0.000 2 112 22 22 MET HE H 2.085 0.005 1 113 22 22 MET HG2 H 2.597 0.002 2 114 22 22 MET HG3 H 2.604 0.000 2 115 22 22 MET C C 176.771 0.000 1 116 22 22 MET CA C 55.492 0.000 1 117 22 22 MET CB C 34.388 0.000 1 118 22 22 MET CE C 17.378 0.000 1 119 22 22 MET CG C 32.265 0.000 1 120 22 22 MET N N 118.907 0.000 1 121 23 23 THR H H 8.366 0.002 1 122 23 23 THR HA H 4.348 0.000 1 123 23 23 THR HB H 4.503 0.000 1 124 23 23 THR HG2 H 1.298 0.004 1 125 23 23 THR C C 174.682 0.000 1 126 23 23 THR CA C 61.534 0.000 1 127 23 23 THR CB C 70.180 0.000 1 128 23 23 THR CG2 C 21.787 0.000 1 129 23 23 THR N N 114.179 0.000 1 130 24 24 ASP H H 8.674 0.000 1 131 24 24 ASP HA H 4.467 0.003 1 132 24 24 ASP HB2 H 2.740 0.000 2 133 24 24 ASP HB3 H 2.669 0.000 2 134 24 24 ASP C C 178.180 0.000 1 135 24 24 ASP CA C 56.665 0.000 1 136 24 24 ASP CB C 40.409 0.000 1 137 24 24 ASP N N 121.467 0.000 1 138 25 25 THR H H 8.067 0.000 1 139 25 25 THR HA H 4.078 0.002 1 140 25 25 THR HB H 4.103 0.002 1 141 25 25 THR HG2 H 1.229 0.005 1 142 25 25 THR C C 180.000 0.000 1 143 25 25 THR CA C 64.171 0.000 1 144 25 25 THR CB C 68.601 0.000 1 145 25 25 THR CG2 C 21.880 0.000 1 146 25 25 THR N N 113.822 0.000 1 147 26 26 ALA H H 8.021 0.004 1 148 26 26 ALA HA H 4.065 0.004 1 149 26 26 ALA HB H 1.354 0.000 1 150 26 26 ALA C C 175.492 0.000 1 151 26 26 ALA CA C 55.142 0.000 1 152 26 26 ALA CB C 18.380 0.000 1 153 26 26 ALA N N 117.819 0.049 1 154 27 27 ALA H H 7.888 0.005 1 155 27 27 ALA HA H 4.188 0.000 1 156 27 27 ALA HB H 1.370 0.000 1 157 27 27 ALA C C 179.039 0.000 1 158 27 27 ALA CA C 54.471 0.000 1 159 27 27 ALA CB C 18.835 0.172 1 160 27 27 ALA N N 125.874 0.000 1 161 28 28 GLU H H 8.334 0.000 1 162 28 28 GLU HA H 4.049 0.003 1 163 28 28 GLU HB2 H 2.104 0.005 2 164 28 28 GLU HB3 H 2.053 0.000 2 165 28 28 GLU HG2 H 2.344 0.000 2 166 28 28 GLU HG3 H 2.344 0.004 2 167 28 28 GLU C C 178.763 0.000 1 168 28 28 GLU CA C 58.714 0.035 1 169 28 28 GLU CB C 29.115 0.000 1 170 28 28 GLU CG C 36.010 0.000 1 171 28 28 GLU N N 120.685 0.012 1 172 29 29 ASP H H 7.919 0.000 1 173 29 29 ASP HA H 4.421 0.003 1 174 29 29 ASP HB2 H 3.131 0.000 2 175 29 29 ASP HB3 H 3.134 0.003 2 176 29 29 ASP C C 178.375 0.000 1 177 29 29 ASP CA C 57.688 0.000 1 178 29 29 ASP CB C 40.264 0.000 1 179 29 29 ASP N N 121.795 0.000 1 180 30 30 VAL H H 7.957 0.000 1 181 30 30 VAL HA H 3.451 0.000 1 182 30 30 VAL HB H 2.299 0.000 1 183 30 30 VAL HG1 H 0.933 0.006 2 184 30 30 VAL HG2 H 1.065 0.004 2 185 30 30 VAL C C 177.954 0.000 1 186 30 30 VAL CA C 66.904 0.000 1 187 30 30 VAL CB C 31.244 0.000 1 188 30 30 VAL CG1 C 22.328 0.092 1 189 30 30 VAL CG2 C 23.710 0.000 1 190 30 30 VAL N N 119.119 0.000 1 191 31 31 ARG H H 8.156 0.000 1 192 31 31 ARG HA H 3.807 0.004 1 193 31 31 ARG HB2 H 1.830 0.000 2 194 31 31 ARG HB3 H 1.837 0.000 2 195 31 31 ARG HD2 H 3.130 0.000 2 196 31 31 ARG HD3 H 3.130 0.000 2 197 31 31 ARG HG2 H 1.448 0.000 2 198 31 31 ARG HG3 H 1.443 0.000 2 199 31 31 ARG C C 179.346 0.000 1 200 31 31 ARG CA C 60.558 0.000 1 201 31 31 ARG CB C 32.132 0.000 1 202 31 31 ARG CD C 43.100 0.000 1 203 31 31 ARG CG C 27.310 0.000 1 204 31 31 ARG N N 119.202 0.000 1 205 32 32 LYS H H 8.427 0.000 1 206 32 32 LYS HA H 4.058 0.006 1 207 32 32 LYS HB2 H 1.741 0.000 2 208 32 32 LYS HB3 H 2.221 0.000 2 209 32 32 LYS HD2 H 1.710 0.000 2 210 32 32 LYS HD3 H 1.708 0.000 2 211 32 32 LYS HE2 H 2.951 0.000 2 212 32 32 LYS HE3 H 2.953 0.000 2 213 32 32 LYS HG2 H 1.392 0.000 2 214 32 32 LYS HG3 H 1.804 0.000 2 215 32 32 LYS C C 180.594 0.000 1 216 32 32 LYS CA C 60.367 0.000 1 217 32 32 LYS CB C 33.060 0.000 1 218 32 32 LYS CD C 29.691 0.000 1 219 32 32 LYS CE C 42.246 0.000 1 220 32 32 LYS CG C 26.276 0.000 1 221 32 32 LYS N N 120.640 0.000 1 222 33 33 ILE H H 7.897 0.000 1 223 33 33 ILE HA H 3.872 0.003 1 224 33 33 ILE HB H 1.845 0.000 1 225 33 33 ILE HD1 H 0.733 0.000 1 226 33 33 ILE HG12 H 1.481 0.000 2 227 33 33 ILE HG13 H 1.368 0.002 2 228 33 33 ILE HG2 H 0.834 0.000 1 229 33 33 ILE C C 176.706 0.000 1 230 33 33 ILE CA C 65.041 0.000 1 231 33 33 ILE CB C 38.031 0.000 1 232 33 33 ILE CD1 C 14.940 0.000 1 233 33 33 ILE CG1 C 27.650 0.000 1 234 33 33 ILE CG2 C 18.393 0.000 1 235 33 33 ILE N N 115.938 0.000 1 236 34 34 ALA H H 8.349 0.006 1 237 34 34 ALA HA H 3.893 0.007 1 238 34 34 ALA HB H 1.477 0.000 1 239 34 34 ALA C C 178.099 0.000 1 240 34 34 ALA CA C 55.685 0.000 1 241 34 34 ALA CB C 17.976 0.000 1 242 34 34 ALA N N 123.987 0.000 1 243 35 35 THR H H 8.480 0.000 1 244 35 35 THR HA H 3.709 0.000 1 245 35 35 THR HB H 4.212 0.000 1 246 35 35 THR HG2 H 1.261 0.001 1 247 35 35 THR C C 176.528 0.000 1 248 35 35 THR CA C 66.808 0.000 1 249 35 35 THR CB C 68.931 0.000 1 250 35 35 THR CG2 C 21.440 0.000 1 251 35 35 THR N N 113.387 0.000 1 252 36 36 ALA H H 7.687 0.000 1 253 36 36 ALA HA H 4.101 0.005 1 254 36 36 ALA HB H 1.531 0.003 1 255 36 36 ALA C C 179.346 0.000 1 256 36 36 ALA CA C 54.602 0.000 1 257 36 36 ALA CB C 19.379 0.000 1 258 36 36 ALA N N 123.230 0.000 1 259 37 37 LEU H H 8.260 0.000 1 260 37 37 LEU HA H 4.171 0.002 1 261 37 37 LEU HB2 H 1.361 0.000 2 262 37 37 LEU HB3 H 1.502 0.000 2 263 37 37 LEU HD1 H 0.831 0.000 2 264 37 37 LEU HD2 H 0.784 0.004 2 265 37 37 LEU HG H 1.945 0.001 1 266 37 37 LEU C C 177.532 0.000 1 267 37 37 LEU CA C 57.048 0.000 1 268 37 37 LEU CB C 41.085 0.000 1 269 37 37 LEU CD1 C 24.194 0.000 1 270 37 37 LEU CD2 C 26.871 0.000 1 271 37 37 LEU CG C 26.770 0.000 1 272 37 37 LEU N N 120.644 0.000 1 273 38 38 LEU H H 7.520 0.000 1 274 38 38 LEU HA H 3.863 0.000 1 275 38 38 LEU HB2 H 1.901 0.000 2 276 38 38 LEU HB3 H 1.568 0.007 2 277 38 38 LEU HD1 H 0.854 0.000 2 278 38 38 LEU HD2 H 0.821 0.004 2 279 38 38 LEU HG H 1.757 0.000 1 280 38 38 LEU C C 179.136 0.000 1 281 38 38 LEU CA C 57.889 0.000 1 282 38 38 LEU CB C 40.710 0.000 1 283 38 38 LEU CD1 C 25.812 0.000 1 284 38 38 LEU CD2 C 24.303 0.000 1 285 38 38 LEU CG C 26.770 0.000 1 286 38 38 LEU N N 116.147 0.000 1 287 39 39 LYS H H 7.500 0.000 1 288 39 39 LYS HA H 4.318 0.000 1 289 39 39 LYS HB2 H 1.994 0.003 2 290 39 39 LYS HB3 H 1.995 0.000 2 291 39 39 LYS HD2 H 1.685 0.002 2 292 39 39 LYS HD3 H 1.683 0.000 2 293 39 39 LYS HE2 H 2.974 0.000 2 294 39 39 LYS HE3 H 2.981 0.000 2 295 39 39 LYS HG2 H 1.612 0.001 2 296 39 39 LYS HG3 H 1.455 0.000 2 297 39 39 LYS C C 178.439 0.000 1 298 39 39 LYS CA C 57.774 0.000 1 299 39 39 LYS CB C 33.434 0.000 1 300 39 39 LYS CD C 29.155 0.000 1 301 39 39 LYS CE C 42.014 0.000 1 302 39 39 LYS CG C 24.910 0.000 1 303 39 39 LYS N N 114.285 0.000 1 304 40 40 THR H H 7.991 0.003 1 305 40 40 THR HA H 4.389 0.005 1 306 40 40 THR HB H 4.380 0.000 1 307 40 40 THR HG2 H 1.183 0.005 1 308 40 40 THR C C 175.978 0.000 1 309 40 40 THR CA C 63.197 0.000 1 310 40 40 THR CB C 69.543 0.000 1 311 40 40 THR CG2 C 22.004 0.002 1 312 40 40 THR N N 107.674 0.000 1 313 41 41 ALA H H 8.080 0.000 1 314 41 41 ALA HA H 4.071 0.000 1 315 41 41 ALA HB H 1.504 0.002 1 316 41 41 ALA C C 174.763 0.000 1 317 41 41 ALA CA C 54.650 0.000 1 318 41 41 ALA CB C 19.882 0.000 1 319 41 41 ALA N N 120.990 0.000 1 320 42 42 ILE H H 7.369 0.000 1 321 42 42 ILE HA H 4.774 0.000 1 322 42 42 ILE HB H 2.093 0.000 1 323 42 42 ILE HD1 H 0.883 0.000 1 324 42 42 ILE HG12 H 1.431 0.000 2 325 42 42 ILE HG13 H 1.648 0.000 2 326 42 42 ILE HG2 H 0.825 0.000 1 327 42 42 ILE C C 175.702 0.000 1 328 42 42 ILE CA C 58.177 0.000 1 329 42 42 ILE CB C 36.780 0.000 1 330 42 42 ILE CD1 C 10.353 0.000 1 331 42 42 ILE CG1 C 27.650 0.000 1 332 42 42 ILE CG2 C 18.662 0.000 1 333 42 42 ILE N N 114.029 0.000 1 334 43 43 GLU H H 9.196 0.002 1 335 43 43 GLU HA H 4.904 0.000 1 336 43 43 GLU HB2 H 1.973 0.001 2 337 43 43 GLU HB3 H 1.975 0.000 2 338 43 43 GLU HG2 H 2.179 0.006 2 339 43 43 GLU HG3 H 2.297 0.002 2 340 43 43 GLU C C 174.099 0.000 1 341 43 43 GLU CA C 53.505 0.000 1 342 43 43 GLU CB C 33.752 0.000 1 343 43 43 GLU CG C 35.225 0.119 1 344 43 43 GLU N N 126.880 0.000 1 345 44 44 ILE H H 8.530 0.000 1 346 44 44 ILE HA H 4.860 0.000 1 347 44 44 ILE HB H 1.711 0.003 1 348 44 44 ILE HD1 H 0.859 0.007 1 349 44 44 ILE HG12 H 1.190 0.000 2 350 44 44 ILE HG13 H 1.632 0.000 2 351 44 44 ILE HG2 H 0.708 0.006 1 352 44 44 ILE C C 176.528 0.000 1 353 44 44 ILE CA C 60.623 0.000 1 354 44 44 ILE CB C 38.154 0.000 1 355 44 44 ILE CD1 C 13.410 0.000 1 356 44 44 ILE CG1 C 27.650 0.000 1 357 44 44 ILE CG2 C 17.360 0.000 1 358 44 44 ILE N N 122.629 0.000 1 359 45 45 VAL H H 9.083 0.000 1 360 45 45 VAL HA H 4.411 0.000 1 361 45 45 VAL HB H 1.703 0.000 1 362 45 45 VAL HG1 H 0.850 0.005 2 363 45 45 VAL HG2 H 0.780 0.007 2 364 45 45 VAL C C 175.006 0.000 1 365 45 45 VAL CA C 60.314 0.000 1 366 45 45 VAL CB C 34.339 0.000 1 367 45 45 VAL CG1 C 21.061 0.000 1 368 45 45 VAL CG2 C 20.115 0.000 1 369 45 45 VAL N N 127.279 0.000 1 370 46 46 SER H H 8.563 0.000 1 371 46 46 SER HA H 4.853 0.004 1 372 46 46 SER HB2 H 3.682 0.000 2 373 46 46 SER HB3 H 3.739 0.003 2 374 46 46 SER C C 174.277 0.000 1 375 46 46 SER CA C 57.638 0.000 1 376 46 46 SER CB C 64.360 0.000 1 377 46 46 SER N N 119.424 0.000 1 378 47 47 GLU H H 8.372 0.000 1 379 47 47 GLU HA H 4.550 0.006 1 380 47 47 GLU HB2 H 2.184 0.000 2 381 47 47 GLU HB3 H 1.840 0.000 2 382 47 47 GLU HG2 H 2.201 0.000 2 383 47 47 GLU HG3 H 2.204 0.000 2 384 47 47 GLU C C 177.694 0.000 1 385 47 47 GLU CA C 55.033 0.000 1 386 47 47 GLU CB C 31.630 0.000 1 387 47 47 GLU CG C 36.010 0.000 1 388 47 47 GLU N N 123.174 0.000 1 389 48 48 GLU H H 8.953 0.000 1 390 48 48 GLU HA H 4.037 0.000 1 391 48 48 GLU HB2 H 2.037 0.003 2 392 48 48 GLU HB3 H 2.040 0.000 2 393 48 48 GLU HG2 H 2.314 0.000 2 394 48 48 GLU HG3 H 2.307 0.007 2 395 48 48 GLU C C 176.917 0.000 1 396 48 48 GLU CA C 58.813 0.000 1 397 48 48 GLU CB C 29.640 0.000 1 398 48 48 GLU CG C 36.010 0.000 1 399 48 48 GLU N N 122.612 0.000 1 400 49 49 ASP H H 8.250 0.000 1 401 49 49 ASP HA H 4.566 0.000 1 402 49 49 ASP HB2 H 2.732 0.000 2 403 49 49 ASP HB3 H 2.858 0.000 2 404 49 49 ASP C C 176.690 0.000 1 405 49 49 ASP CA C 53.993 0.000 1 406 49 49 ASP CB C 40.211 0.000 1 407 49 49 ASP N N 117.210 0.000 1 408 50 50 GLY H H 8.041 0.000 1 409 50 50 GLY HA2 H 3.807 0.000 2 410 50 50 GLY HA3 H 4.233 0.000 2 411 50 50 GLY C C 174.957 0.000 1 412 50 50 GLY CA C 45.066 0.000 1 413 50 50 GLY N N 108.187 0.000 1 414 51 51 GLY H H 8.233 0.001 1 415 51 51 GLY HA2 H 3.853 0.001 2 416 51 51 GLY HA3 H 4.030 0.003 2 417 51 51 GLY C C 172.512 0.000 1 418 51 51 GLY CA C 44.956 0.000 1 419 51 51 GLY N N 109.824 0.000 1 420 52 52 ALA H H 7.990 0.009 1 421 52 52 ALA HA H 5.116 0.007 1 422 52 52 ALA HB H 0.991 0.000 1 423 52 52 ALA C C 176.966 0.000 1 424 52 52 ALA CA C 51.477 0.000 1 425 52 52 ALA CB C 20.459 0.000 1 426 52 52 ALA N N 122.822 0.000 1 427 53 53 HIS H H 8.921 0.000 1 428 53 53 HIS HA H 5.050 0.000 1 429 53 53 HIS HB2 H 3.024 0.008 2 430 53 53 HIS HB3 H 2.951 0.001 2 431 53 53 HIS HD2 H 6.814 0.005 1 432 53 53 HIS HE1 H 8.080 0.000 1 433 53 53 HIS C C 173.856 0.000 1 434 53 53 HIS CA C 55.419 0.000 1 435 53 53 HIS CB C 33.446 0.000 1 436 53 53 HIS CD2 C 119.840 0.000 1 437 53 53 HIS CE1 C 136.050 0.000 1 438 53 53 HIS N N 118.079 0.000 1 439 54 54 ASN H H 9.043 0.001 1 440 54 54 ASN HA H 5.326 0.004 1 441 54 54 ASN HB2 H 2.296 0.000 2 442 54 54 ASN HB3 H 2.522 0.004 2 443 54 54 ASN HD21 H 7.270 0.000 2 444 54 54 ASN HD22 H 7.200 0.000 2 445 54 54 ASN C C 173.905 0.000 1 446 54 54 ASN CA C 52.848 0.000 1 447 54 54 ASN CB C 40.351 0.000 1 448 54 54 ASN N N 119.909 0.000 1 449 55 55 GLN H H 9.559 0.004 1 450 55 55 GLN HA H 5.129 0.004 1 451 55 55 GLN HB2 H 1.961 0.005 2 452 55 55 GLN HB3 H 1.714 0.000 2 453 55 55 GLN HE21 H 7.810 0.006 2 454 55 55 GLN HE22 H 6.770 0.003 2 455 55 55 GLN HG2 H 2.094 0.001 2 456 55 55 GLN HG3 H 1.983 0.003 2 457 55 55 GLN C C 173.807 0.000 1 458 55 55 GLN CA C 53.984 0.000 1 459 55 55 GLN CB C 34.405 0.000 1 460 55 55 GLN CG C 33.720 0.000 1 461 55 55 GLN N N 123.567 0.000 1 462 55 55 GLN NE2 N 112.335 0.000 1 463 56 56 CYS H H 9.190 0.001 1 464 56 56 CYS HA H 4.744 0.000 1 465 56 56 CYS HB2 H 2.489 0.003 2 466 56 56 CYS HB3 H 3.424 0.005 2 467 56 56 CYS C C 179.395 0.000 1 468 56 56 CYS CA C 59.531 0.000 1 469 56 56 CYS CB C 31.207 0.000 1 470 56 56 CYS N N 127.640 0.000 1 471 57 57 LYS H H 9.949 0.004 1 472 57 57 LYS HA H 4.227 0.000 1 473 57 57 LYS HB2 H 2.022 0.000 2 474 57 57 LYS HB3 H 1.724 0.000 2 475 57 57 LYS HD2 H 1.682 0.000 2 476 57 57 LYS HD3 H 1.682 0.000 2 477 57 57 LYS HE2 H 2.971 0.003 2 478 57 57 LYS HE3 H 2.974 0.000 2 479 57 57 LYS HG2 H 1.603 0.002 2 480 57 57 LYS HG3 H 1.473 0.000 2 481 57 57 LYS C C 176.723 0.000 1 482 57 57 LYS CA C 58.487 0.000 1 483 57 57 LYS CB C 34.535 0.000 1 484 57 57 LYS CD C 28.780 0.000 1 485 57 57 LYS CE C 41.780 0.000 1 486 57 57 LYS CG C 25.263 0.075 1 487 57 57 LYS N N 131.853 0.000 1 488 58 58 LEU H H 9.250 0.000 1 489 58 58 LEU HA H 4.499 0.000 1 490 58 58 LEU HB2 H 2.308 0.000 2 491 58 58 LEU HB3 H 1.612 0.000 2 492 58 58 LEU HD1 H 0.946 0.002 2 493 58 58 LEU HD2 H 0.979 0.002 2 494 58 58 LEU HG H 1.510 0.000 1 495 58 58 LEU C C 178.067 0.000 1 496 58 58 LEU CA C 55.873 0.000 1 497 58 58 LEU CB C 42.628 0.000 1 498 58 58 LEU CD1 C 22.893 0.000 1 499 58 58 LEU CD2 C 27.033 0.000 1 500 58 58 LEU CG C 26.770 0.000 1 501 58 58 LEU N N 119.485 0.000 1 502 59 59 CYS H H 8.832 0.002 1 503 59 59 CYS HA H 5.181 0.003 1 504 59 59 CYS HB2 H 2.883 0.002 2 505 59 59 CYS HB3 H 3.434 0.002 2 506 59 59 CYS C C 177.128 0.000 1 507 59 59 CYS CA C 58.552 0.000 1 508 59 59 CYS CB C 32.642 0.000 1 509 59 59 CYS N N 118.458 0.000 1 510 60 60 GLY H H 7.867 0.001 1 511 60 60 GLY HA2 H 3.810 0.003 2 512 60 60 GLY HA3 H 4.248 0.000 2 513 60 60 GLY C C 173.111 0.000 1 514 60 60 GLY CA C 46.079 0.000 1 515 60 60 GLY N N 112.809 0.000 1 516 61 61 ALA H H 8.236 0.001 1 517 61 61 ALA HA H 4.344 0.000 1 518 61 61 ALA HB H 1.194 0.005 1 519 61 61 ALA C C 176.204 0.000 1 520 61 61 ALA CA C 53.537 0.000 1 521 61 61 ALA CB C 22.008 0.000 1 522 61 61 ALA N N 126.020 0.000 1 523 62 62 SER H H 8.505 0.000 1 524 62 62 SER HA H 5.665 0.007 1 525 62 62 SER HB2 H 3.857 0.007 2 526 62 62 SER HB3 H 3.662 0.007 2 527 62 62 SER C C 174.390 0.000 1 528 62 62 SER CA C 57.178 0.000 1 529 62 62 SER CB C 68.099 0.000 1 530 62 62 SER N N 112.817 0.000 1 531 63 63 VAL H H 8.626 0.004 1 532 63 63 VAL HA H 4.809 0.000 1 533 63 63 VAL HB H 2.112 0.000 1 534 63 63 VAL HG1 H 0.805 0.002 2 535 63 63 VAL HG2 H 0.826 0.000 2 536 63 63 VAL CA C 59.009 0.000 1 537 63 63 VAL CB C 34.339 0.000 1 538 63 63 VAL CG1 C 18.888 0.000 1 539 63 63 VAL CG2 C 18.669 0.004 1 540 63 63 VAL N N 115.390 0.000 1 541 64 64 PRO HA H 4.528 0.000 1 542 64 64 PRO HB2 H 1.859 0.000 2 543 64 64 PRO HB3 H 2.431 0.000 2 544 64 64 PRO HD2 H 3.628 0.000 2 545 64 64 PRO HD3 H 3.827 0.000 2 546 64 64 PRO HG2 H 1.930 0.000 2 547 64 64 PRO HG3 H 1.920 0.000 2 548 64 64 PRO C C 176.885 0.000 1 549 64 64 PRO CA C 63.376 0.000 1 550 64 64 PRO CB C 32.305 0.000 1 551 64 64 PRO CD C 50.280 0.000 1 552 64 64 PRO CG C 27.140 0.000 1 553 65 65 TRP H H 8.127 0.001 1 554 65 65 TRP HA H 4.429 0.001 1 555 65 65 TRP HB2 H 3.257 0.001 2 556 65 65 TRP HB3 H 2.919 0.004 2 557 65 65 TRP HD1 H 7.313 0.003 1 558 65 65 TRP HE1 H 10.224 0.003 1 559 65 65 TRP HE3 H 7.473 0.003 1 560 65 65 TRP HH2 H 7.201 0.005 1 561 65 65 TRP HZ2 H 7.466 0.000 1 562 65 65 TRP HZ3 H 7.115 0.000 1 563 65 65 TRP C C 175.346 0.000 1 564 65 65 TRP CA C 59.084 0.097 1 565 65 65 TRP CB C 28.683 0.000 1 566 65 65 TRP CD1 C 127.010 0.000 1 567 65 65 TRP CE3 C 120.490 0.000 1 568 65 65 TRP CH2 C 124.529 0.000 1 569 65 65 TRP CZ2 C 114.433 0.000 1 570 65 65 TRP CZ3 C 121.906 0.000 1 571 65 65 TRP N N 120.817 0.000 1 572 65 65 TRP NE1 N 129.933 0.000 1 573 66 66 LEU H H 7.201 0.000 1 574 66 66 LEU HA H 3.766 0.000 1 575 66 66 LEU HB2 H 1.294 0.001 2 576 66 66 LEU HB3 H 1.443 0.000 2 577 66 66 LEU HD1 H 0.729 0.005 2 578 66 66 LEU HD2 H 0.497 0.000 2 579 66 66 LEU HG H 1.001 0.000 1 580 66 66 LEU C C 177.338 0.000 1 581 66 66 LEU CA C 55.490 0.000 1 582 66 66 LEU CB C 41.882 0.000 1 583 66 66 LEU CD1 C 24.730 0.000 1 584 66 66 LEU CD2 C 23.094 0.000 1 585 66 66 LEU CG C 26.770 0.000 1 586 66 66 LEU N N 118.458 0.000 1 587 67 67 GLN H H 8.083 0.002 1 588 67 67 GLN HA H 4.359 0.000 1 589 67 67 GLN HB2 H 2.055 0.003 2 590 67 67 GLN HB3 H 1.963 0.005 2 591 67 67 GLN HE21 H 7.678 0.000 2 592 67 67 GLN HE22 H 6.781 0.000 2 593 67 67 GLN HG2 H 2.377 0.004 2 594 67 67 GLN HG3 H 2.189 0.000 2 595 67 67 GLN C C 174.957 0.000 1 596 67 67 GLN CA C 55.224 0.000 1 597 67 67 GLN CB C 30.000 0.000 1 598 67 67 GLN CG C 34.764 0.000 1 599 67 67 GLN N N 120.226 0.000 1 600 67 67 GLN NE2 N 110.538 0.000 1 601 68 68 THR H H 8.061 0.000 1 602 68 68 THR HA H 4.277 0.000 1 603 68 68 THR HB H 4.359 0.000 1 604 68 68 THR HG2 H 1.231 0.003 1 605 68 68 THR C C 175.880 0.000 1 606 68 68 THR CA C 61.384 0.000 1 607 68 68 THR CB C 69.931 0.000 1 608 68 68 THR CG2 C 21.440 0.000 1 609 68 68 THR N N 111.910 0.000 1 610 69 69 GLY H H 8.735 0.000 1 611 69 69 GLY HA2 H 3.684 0.002 2 612 69 69 GLY HA3 H 3.960 0.001 2 613 69 69 GLY C C 179.071 0.000 1 614 69 69 GLY CA C 45.891 0.000 1 615 69 69 GLY N N 109.358 0.000 1 616 70 70 ASP H H 8.338 0.000 1 617 70 70 ASP HA H 4.575 0.002 1 618 70 70 ASP HB2 H 2.565 0.000 2 619 70 70 ASP HB3 H 2.688 0.000 2 620 70 70 ASP C C 176.269 0.000 1 621 70 70 ASP CA C 55.279 0.000 1 622 70 70 ASP CB C 41.051 0.000 1 623 70 70 ASP N N 120.729 0.000 1 624 71 71 GLU H H 8.010 0.003 1 625 71 71 GLU HA H 4.287 0.000 1 626 71 71 GLU HB2 H 1.989 0.000 2 627 71 71 GLU HB3 H 2.217 0.000 2 628 71 71 GLU HG2 H 2.231 0.001 2 629 71 71 GLU HG3 H 2.296 0.001 2 630 71 71 GLU C C 176.221 0.000 1 631 71 71 GLU CA C 56.009 0.000 1 632 71 71 GLU CB C 30.496 0.000 1 633 71 71 GLU CG C 36.827 0.000 1 634 71 71 GLU N N 117.932 0.036 1 635 72 72 ILE H H 7.504 0.000 1 636 72 72 ILE HA H 3.305 0.000 1 637 72 72 ILE HB H 1.282 0.000 1 638 72 72 ILE HD1 H 0.767 0.005 1 639 72 72 ILE HG12 H 0.838 0.000 2 640 72 72 ILE HG13 H 1.185 0.000 2 641 72 72 ILE HG2 H -0.135 0.000 1 642 72 72 ILE C C 174.893 0.000 1 643 72 72 ILE CA C 62.850 0.000 1 644 72 72 ILE CB C 39.167 0.000 1 645 72 72 ILE CD1 C 14.492 0.000 1 646 72 72 ILE CG1 C 14.353 0.000 1 647 72 72 ILE CG2 C 16.088 0.000 1 648 72 72 ILE N N 121.056 0.000 1 649 73 73 LYS H H 8.321 0.000 1 650 73 73 LYS HA H 4.498 0.000 1 651 73 73 LYS HB2 H 1.809 0.000 2 652 73 73 LYS HB3 H 1.655 0.000 2 653 73 73 LYS HD2 H 1.691 0.000 2 654 73 73 LYS HD3 H 1.690 0.000 2 655 73 73 LYS HE2 H 3.040 0.000 2 656 73 73 LYS HE3 H 3.041 0.000 2 657 73 73 LYS HG2 H 1.409 0.000 2 658 73 73 LYS HG3 H 1.319 0.000 2 659 73 73 LYS C C 174.552 0.000 1 660 73 73 LYS CA C 53.863 0.000 1 661 73 73 LYS CB C 30.394 0.000 1 662 73 73 LYS CD C 28.780 0.000 1 663 73 73 LYS CE C 42.281 0.000 1 664 73 73 LYS CG C 24.519 0.000 1 665 73 73 LYS N N 130.269 0.000 1 666 74 74 HIS H H 8.075 0.000 1 667 74 74 HIS HA H 4.030 0.001 1 668 74 74 HIS HB2 H 3.298 0.000 2 669 74 74 HIS HB3 H 2.781 0.008 2 670 74 74 HIS HD2 H 7.311 0.000 1 671 74 74 HIS HE1 H 7.656 0.000 1 672 74 74 HIS C C 176.010 0.000 1 673 74 74 HIS CA C 56.659 0.000 1 674 74 74 HIS CB C 31.990 0.000 1 675 74 74 HIS CD2 C 120.423 0.000 1 676 74 74 HIS CE1 C 136.050 0.000 1 677 74 74 HIS N N 123.145 0.000 1 678 75 75 ALA H H 8.904 0.002 1 679 75 75 ALA HA H 4.290 0.000 1 680 75 75 ALA HB H 1.619 0.000 1 681 75 75 ALA C C 178.132 0.000 1 682 75 75 ALA CA C 52.151 0.000 1 683 75 75 ALA CB C 20.127 0.000 1 684 75 75 ALA N N 127.999 0.000 1 685 76 76 ASP H H 8.565 0.002 1 686 76 76 ASP HA H 4.302 0.000 1 687 76 76 ASP HB2 H 2.685 0.000 2 688 76 76 ASP HB3 H 2.591 0.000 2 689 76 76 ASP C C 176.593 0.000 1 690 76 76 ASP CA C 57.048 0.000 1 691 76 76 ASP CB C 40.601 0.000 1 692 76 76 ASP N N 118.700 0.000 1 693 77 77 ASP H H 8.181 0.002 1 694 77 77 ASP HA H 4.512 0.005 1 695 77 77 ASP HB2 H 2.884 0.000 2 696 77 77 ASP HB3 H 2.538 0.000 2 697 77 77 ASP C C 175.492 0.000 1 698 77 77 ASP CA C 52.189 0.000 1 699 77 77 ASP CB C 39.627 0.000 1 700 77 77 ASP N N 114.005 0.000 1 701 78 78 CYS H H 7.930 0.007 1 702 78 78 CYS HA H 4.577 0.000 1 703 78 78 CYS HB2 H 2.961 0.008 2 704 78 78 CYS HB3 H 3.170 0.001 2 705 78 78 CYS CA C 58.527 0.000 1 706 78 78 CYS CB C 31.502 0.000 1 707 78 78 CYS N N 124.941 0.000 1 708 79 79 PRO HA H 4.134 0.001 1 709 79 79 PRO HB2 H 2.012 0.003 2 710 79 79 PRO HB3 H 2.015 0.000 2 711 79 79 PRO HD2 H 3.630 0.000 2 712 79 79 PRO HD3 H 3.629 0.000 2 713 79 79 PRO HG2 H 2.177 0.000 2 714 79 79 PRO HG3 H 2.180 0.000 2 715 79 79 PRO C C 176.609 0.000 1 716 79 79 PRO CA C 65.078 0.000 1 717 79 79 PRO CB C 33.027 0.102 1 718 79 79 PRO CD C 50.280 0.000 1 719 79 79 PRO CG C 28.007 0.000 1 720 80 80 VAL H H 9.180 0.000 1 721 80 80 VAL HA H 3.186 0.004 1 722 80 80 VAL HB H 1.548 0.000 1 723 80 80 VAL HG1 H 0.420 0.000 2 724 80 80 VAL HG2 H 0.750 0.003 2 725 80 80 VAL C C 177.079 0.000 1 726 80 80 VAL CA C 67.239 0.000 1 727 80 80 VAL CB C 30.275 0.000 1 728 80 80 VAL CG1 C 20.825 0.000 1 729 80 80 VAL CG2 C 24.608 0.000 1 730 80 80 VAL N N 118.628 0.000 1 731 81 81 VAL H H 7.355 0.000 1 732 81 81 VAL HA H 3.379 0.000 1 733 81 81 VAL HB H 2.231 0.000 1 734 81 81 VAL HG1 H 1.051 0.003 2 735 81 81 VAL HG2 H 0.944 0.000 2 736 81 81 VAL C C 178.682 0.000 1 737 81 81 VAL CA C 66.152 0.000 1 738 81 81 VAL CB C 31.579 0.000 1 739 81 81 VAL CG1 C 23.317 0.000 1 740 81 81 VAL CG2 C 20.887 0.000 1 741 81 81 VAL N N 118.372 0.000 1 742 82 82 ILE H H 6.695 0.002 1 743 82 82 ILE HA H 3.657 0.000 1 744 82 82 ILE HB H 1.851 0.000 1 745 82 82 ILE HD1 H 0.822 0.006 1 746 82 82 ILE HG12 H 1.531 0.000 2 747 82 82 ILE HG13 H 1.043 0.000 2 748 82 82 ILE HG2 H 0.836 0.006 1 749 82 82 ILE C C 177.970 0.000 1 750 82 82 ILE CA C 63.638 0.000 1 751 82 82 ILE CB C 37.457 0.000 1 752 82 82 ILE CD1 C 13.752 0.000 1 753 82 82 ILE CG1 C 27.650 0.000 1 754 82 82 ILE CG2 C 17.787 0.000 1 755 82 82 ILE N N 118.836 0.000 1 756 83 83 ALA H H 7.854 0.000 1 757 83 83 ALA HA H 3.815 0.000 1 758 83 83 ALA HB H 1.512 0.000 1 759 83 83 ALA C C 178.504 0.000 1 760 83 83 ALA CA C 55.461 0.000 1 761 83 83 ALA CB C 18.099 0.000 1 762 83 83 ALA N N 121.539 0.000 1 763 84 84 LYS H H 8.191 0.001 1 764 84 84 LYS HA H 3.856 0.004 1 765 84 84 LYS HB2 H 1.851 0.005 2 766 84 84 LYS HB3 H 1.854 0.000 2 767 84 84 LYS HD2 H 1.684 0.004 2 768 84 84 LYS HD3 H 1.614 0.002 2 769 84 84 LYS HE2 H 2.932 0.006 2 770 84 84 LYS HE3 H 2.934 0.000 2 771 84 84 LYS HG2 H 1.386 0.006 2 772 84 84 LYS HG3 H 1.729 0.000 2 773 84 84 LYS C C 179.508 0.000 1 774 84 84 LYS CA C 60.154 0.000 1 775 84 84 LYS CB C 32.280 0.031 1 776 84 84 LYS CD C 29.690 0.000 1 777 84 84 LYS CE C 41.780 0.000 1 778 84 84 LYS CG C 26.483 0.000 1 779 84 84 LYS N N 115.338 0.000 1 780 85 85 GLN H H 7.916 0.001 1 781 85 85 GLN HA H 4.032 0.000 1 782 85 85 GLN HB2 H 2.308 0.000 2 783 85 85 GLN HB3 H 2.188 0.007 2 784 85 85 GLN HE21 H 7.283 0.000 2 785 85 85 GLN HE22 H 6.831 0.000 2 786 85 85 GLN HG2 H 2.374 0.003 2 787 85 85 GLN HG3 H 2.522 0.009 2 788 85 85 GLN C C 179.508 0.000 1 789 85 85 GLN CA C 58.670 0.000 1 790 85 85 GLN CB C 28.148 0.000 1 791 85 85 GLN CG C 33.720 0.000 1 792 85 85 GLN N N 120.283 0.000 1 793 85 85 GLN NE2 N 110.795 0.000 1 794 86 86 ILE H H 8.306 0.000 1 795 86 86 ILE HA H 3.482 0.001 1 796 86 86 ILE HB H 1.812 0.000 1 797 86 86 ILE HD1 H 0.529 0.000 1 798 86 86 ILE HG12 H 1.436 0.000 2 799 86 86 ILE HG13 H 1.473 0.000 2 800 86 86 ILE HG2 H 0.677 0.000 1 801 86 86 ILE C C 178.277 0.000 1 802 86 86 ILE CA C 64.979 0.000 1 803 86 86 ILE CB C 37.805 0.000 1 804 86 86 ILE CD1 C 14.099 0.000 1 805 86 86 ILE CG1 C 28.953 0.000 1 806 86 86 ILE CG2 C 16.939 0.000 1 807 86 86 ILE N N 121.662 0.000 1 808 87 87 LEU H H 7.720 0.000 1 809 87 87 LEU HA H 4.160 0.000 1 810 87 87 LEU HB2 H 1.775 0.000 2 811 87 87 LEU HB3 H 1.585 0.000 2 812 87 87 LEU HD1 H 0.937 0.000 2 813 87 87 LEU HD2 H 0.791 0.000 2 814 87 87 LEU HG H 1.761 0.000 1 815 87 87 LEU C C 178.245 0.000 1 816 87 87 LEU CA C 56.097 0.000 1 817 87 87 LEU CB C 41.882 0.000 1 818 87 87 LEU CD1 C 22.132 0.000 1 819 87 87 LEU CD2 C 25.383 0.000 1 820 87 87 LEU CG C 26.770 0.000 1 821 87 87 LEU N N 118.073 0.000 1 822 88 88 SER H H 7.795 0.000 1 823 88 88 SER HA H 4.425 0.000 1 824 88 88 SER HB2 H 4.008 0.000 2 825 88 88 SER HB3 H 4.010 0.000 2 826 88 88 SER C C 174.504 0.000 1 827 88 88 SER CA C 59.391 0.000 1 828 88 88 SER CB C 63.551 0.000 1 829 88 88 SER N N 114.221 0.000 1 830 89 89 SER H H 7.807 0.000 1 831 89 89 SER HA H 4.495 0.000 1 832 89 89 SER HB2 H 4.020 0.001 2 833 89 89 SER HB3 H 4.021 0.000 2 834 89 89 SER C C 173.921 0.000 1 835 89 89 SER CA C 58.704 0.000 1 836 89 89 SER CB C 63.911 0.000 1 837 89 89 SER N N 116.981 0.000 1 838 90 90 ARG H H 8.134 0.000 1 839 90 90 ARG HA H 4.645 0.000 1 840 90 90 ARG HB2 H 1.859 0.000 2 841 90 90 ARG HB3 H 1.739 0.000 2 842 90 90 ARG HD2 H 3.165 0.000 2 843 90 90 ARG HD3 H 3.150 0.000 2 844 90 90 ARG HG2 H 1.671 0.001 2 845 90 90 ARG HG3 H 1.675 0.000 2 846 90 90 ARG CA C 53.743 0.000 1 847 90 90 ARG CB C 30.367 0.000 1 848 90 90 ARG CD C 43.100 0.000 1 849 90 90 ARG CG C 26.685 0.000 1 850 90 90 ARG N N 123.364 0.000 1 851 91 91 PRO HA H 4.406 0.000 1 852 91 91 PRO HB2 H 2.245 0.000 2 853 91 91 PRO HB3 H 1.839 0.000 2 854 91 91 PRO HD2 H 3.747 0.003 2 855 91 91 PRO HD3 H 3.598 0.005 2 856 91 91 PRO HG2 H 1.951 0.000 2 857 91 91 PRO HG3 H 1.951 0.000 2 858 91 91 PRO C C 176.528 0.000 1 859 91 91 PRO CA C 62.964 0.000 1 860 91 91 PRO CB C 32.215 0.000 1 861 91 91 PRO CD C 50.280 0.000 1 862 91 91 PRO CG C 27.140 0.000 1 863 92 92 LYS H H 8.390 0.000 1 864 92 92 LYS HA H 4.239 0.000 1 865 92 92 LYS HB2 H 1.751 0.000 2 866 92 92 LYS HB3 H 1.711 0.000 2 867 92 92 LYS HD2 H 1.676 0.000 2 868 92 92 LYS HD3 H 1.675 0.000 2 869 92 92 LYS HE2 H 2.983 0.000 2 870 92 92 LYS HE3 H 2.982 0.000 2 871 92 92 LYS HG2 H 1.372 0.003 2 872 92 92 LYS HG3 H 1.432 0.000 2 873 92 92 LYS C C 176.285 0.000 1 874 92 92 LYS CA C 56.095 0.000 1 875 92 92 LYS CB C 32.844 0.000 1 876 92 92 LYS CD C 28.944 0.000 1 877 92 92 LYS CE C 42.057 0.000 1 878 92 92 LYS CG C 24.705 0.000 1 879 92 92 LYS N N 121.628 0.000 1 880 93 93 LEU H H 8.223 0.000 1 881 93 93 LEU HA H 4.293 0.000 1 882 93 93 LEU HB2 H 1.465 0.000 2 883 93 93 LEU HB3 H 1.559 0.000 2 884 93 93 LEU HD1 H 0.863 0.000 2 885 93 93 LEU HD2 H 0.830 0.000 2 886 93 93 LEU HG H 1.497 0.000 1 887 93 93 LEU C C 176.771 0.000 1 888 93 93 LEU CA C 55.033 0.000 1 889 93 93 LEU CB C 42.421 0.000 1 890 93 93 LEU CD1 C 24.730 0.000 1 891 93 93 LEU CD2 C 23.448 0.000 1 892 93 93 LEU CG C 26.770 0.000 1 893 93 93 LEU N N 123.670 0.000 1 894 94 94 HIS H H 8.228 0.000 1 895 94 94 HIS HA H 4.607 0.000 1 896 94 94 HIS HB2 H 3.024 0.000 2 897 94 94 HIS HB3 H 3.113 0.000 2 898 94 94 HIS HD2 H 7.080 0.000 1 899 94 94 HIS HE1 H 8.080 0.000 1 900 94 94 HIS C C 174.633 0.000 1 901 94 94 HIS CA C 55.813 0.000 1 902 94 94 HIS CB C 31.014 0.000 1 903 94 94 HIS CD2 C 119.840 0.000 1 904 94 94 HIS CE1 C 136.050 0.000 1 905 94 94 HIS N N 120.368 0.000 1 906 95 95 ALA H H 8.195 0.000 1 907 95 95 ALA HA H 4.359 0.000 1 908 95 95 ALA HB H 1.352 0.000 1 909 95 95 ALA C C 176.480 0.000 1 910 95 95 ALA CA C 52.318 0.000 1 911 95 95 ALA CB C 19.488 0.000 1 912 95 95 ALA N N 126.033 0.000 1 913 96 96 VAL H H 7.674 0.000 1 914 96 96 VAL HA H 4.016 0.000 1 915 96 96 VAL HB H 2.080 0.000 1 916 96 96 VAL HG1 H 0.889 0.000 2 917 96 96 VAL HG2 H 0.861 0.000 2 918 96 96 VAL CA C 63.291 0.000 1 919 96 96 VAL CB C 33.301 0.000 1 920 96 96 VAL CG1 C 21.728 0.000 1 921 96 96 VAL CG2 C 21.310 0.000 1 922 96 96 VAL N N 122.925 0.000 1 stop_ save_